2-(5-hexoxy-4-methyl-2-pentoxyphenyl)-5-methyl-1,3,4-oxadiazole

C21H32N2O3 — CID 20764472

IUPAC2-(5-hexoxy-4-methyl-2-pentoxyphenyl)-5-methyl-1,3,4-oxadiazole
SMILESCCCCCCOc1cc(-c2nnc(C)o2)c(OCCCCC)cc1C
InChIInChI=1S/C21H32N2O3/c1-5-7-9-11-13-24-19-15-18(21-23-22-17(4)26-21)20(14-16(19)3)25-12-10-8-6-2/h14-15H,5-13H2,1-4H3
InChIKeyZTMVHSXJLUSDHZ-UHFFFAOYSA-N
MW360.50 g/mol
LogP5.88
Rot. Bonds12

About 2-(5-hexoxy-4-methyl-2-pentoxyphenyl)-5-methyl-1,3,4-oxadiazole

2-(5-hexoxy-4-methyl-2-pentoxyphenyl)-5-methyl-1,3,4-oxadiazole (PubChem CID 20764472) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is 2-(5-hexoxy-4-methyl-2-pentoxyphenyl)-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(5-hexoxy-4-methyl-2-pentoxyphenyl)-5-methyl-1,3,4-oxadiazole
PubChem CID20764472
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name2-(5-hexoxy-4-methyl-2-pentoxyphenyl)-5-methyl-1,3,4-oxadiazole
SMILESCCCCCCOc1cc(-c2nnc(C)o2)c(OCCCCC)cc1C
InChIInChI=1S/C21H32N2O3/c1-5-7-9-11-13-24-19-15-18(21-23-22-17(4)26-21)20(14-16(19)3)25-12-10-8-6-2/h14-15H,5-13H2,1-4H3
InChIKeyZTMVHSXJLUSDHZ-UHFFFAOYSA-N
XLogP5.88
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.50
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,4-diheptoxy-2,5-dimethylbenzene
CID 59184182
2-[2,5-diethoxy-4-[5-(4-octoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole
CID 101367535
1,4-dibutoxy-2,5-dimethylbenzene
CID 20612934
2-[4-[2,5-dihexoxy-4-(6-methyl-9-phenylcarbazol-3-yl)phenyl]phenyl]-5-[4-(2,5-dihexoxy-4-methylphenyl)phenyl]-1,3,4-oxadiazole
CID 88854094
2,3,7-trimethyl-8-octoxydibenzofuran
CID 59156344
3,8-dimethyl-2,9-dipentoxy-5,5,6,6-tetraphenoxybenzo[c][1,2]benzodisiline
CID 59167408
2-(2,5-dihexoxy-4-methylphenyl)-1-hexoxy-5-methylpyrrole
CID 59287929
2-(5-bromo-2-hexoxyphenyl)-5-(chloromethyl)-1,3,4-oxadiazole
CID 54852793
5-N,5-N,5-N',5-N',6-N,6-N,6-N',6-N'-octaethyl-3,8-dimethyl-2,9-dipentoxybenzo[c][1,2]benzodisiline-5,5,6,6-tetramine
CID 59167400
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
1,4-diheptoxy-2-methyl-5-prop-1-enylbenzene
CID 59896216
2-(3,4,5-trihexadecoxyphenyl)-5-[4-[5-(3,4,5-trihexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 102389627

Frequently Asked Questions

What is the IUPAC name of 2-(5-hexoxy-4-methyl-2-pentoxyphenyl)-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-(5-hexoxy-4-methyl-2-pentoxyphenyl)-5-methyl-1,3,4-oxadiazole (CID 20764472) is 2-(5-hexoxy-4-methyl-2-pentoxyphenyl)-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(5-hexoxy-4-methyl-2-pentoxyphenyl)-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-(5-hexoxy-4-methyl-2-pentoxyphenyl)-5-methyl-1,3,4-oxadiazole is CCCCCCOc1cc(-c2nnc(C)o2)c(OCCCCC)cc1C.
What is the InChIKey of 2-(5-hexoxy-4-methyl-2-pentoxyphenyl)-5-methyl-1,3,4-oxadiazole?
The InChIKey is ZTMVHSXJLUSDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-5-7-9-11-13-24-19-15-18(21-23-22-17(4)26-21)20(14-16(19)3)25-12-10-8-6-2/h14-15H,5-13H2,1-4H3.
What are the key properties of 2-(5-hexoxy-4-methyl-2-pentoxyphenyl)-5-methyl-1,3,4-oxadiazole?
2-(5-hexoxy-4-methyl-2-pentoxyphenyl)-5-methyl-1,3,4-oxadiazole has a molecular weight of 360.50 g/mol, XLogP of 5.88, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hexoxy-4-methyl-2-pentoxyphenyl)-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 20764472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).